CAS No.22246-79-3,8-NITRO-1,3,4,5-TETRAHYDRO-2H-1-BENZAZEPIN-2-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	22246-79-3
Name:	8-NITRO-1,3,4,5-TETRAHYDRO-2H-1-BENZAZEPIN-2-ONE

Formula:	C₁₀H₁₀N₂O₃
Molecular Weight:	206.201
Synonyms:	8-Nitro-1,3,4,5-tetrahydrobenzo[b]azepin-2-one;
Density:	1.301g/cm³
Boiling Point:	408.8 °C at 760 mmHg
Flash Point:	201 °C
PSA:	74.92000
LogP:	2.53080

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Specification

The 2H-1-Benzazepin-2-one,1,3,4,5-tetrahydro-8-nitro-, with CAS registry number 22246-79-3, belongs to the following product category: Pharmacetical. It has the systematic name of 8-nitro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one. And the chemical formula of this chemical is C₁₀H₁₀N₂O₃.

Physical properties of 2H-1-Benzazepin-2-one,1,3,4,5-tetrahydro-8-nitro-: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 28.96; (6)ACD/BCF (pH 7.4): 28.96; (7)ACD/KOC (pH 5.5): 387.27; (8)ACD/KOC (pH 7.4): 387.27; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.13 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 53.06 cm³; (15)Molar Volume: 158.3 cm³; (16)Polarizability: 21.03×10^-24cm³; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.301 g/cm³; (19)Flash Point: 201 °C; (20)Enthalpy of Vaporization: 66.09 kJ/mol; (21)Boiling Point: 408.8 °C at 760 mmHg; (22)Vapour Pressure: 6.81E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc2c(cc1)CCCC(=O)N2
(2)InChI: InChI=1/C10H10N2O3/c13-10-3-1-2-7-4-5-8(12(14)15)6-9(7)11-10/h4-6H,1-3H2,(H,11,13)
(3)InChIKey: SSTQWTAKTYMLTB-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H10N2O3/c13-10-3-1-2-7-4-5-8(12(14)15)6-9(7)11-10/h4-6H,1-3H2,(H,11,13)
(5)Std. InChIKey: SSTQWTAKTYMLTB-UHFFFAOYSA-N